ChemSpider 2D Image | methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate | C6H8N4O4

methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate

  • Molecular FormulaC6H8N4O4
  • Average mass200.152 Da
  • Monoisotopic mass200.054550 Da
  • ChemSpider ID2408621

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105958-58-5 [RN]
1H-1,2,4-Triazole-1-propanoic acid, 3-nitro-, methyl ester [ACD/Index Name]
3-(3-Nitro-[1,2,4]triazol-1-yl)-propionic acid methyl ester
3-(3-Nitro-1H-1,2,4-triazol-1-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoat [German] [ACD/IUPAC Name]
3-(3-Nitro-[1,2,4]triazol-1-yl)-propionic acid met
AC1MKG1E
ACMC-20m9be
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07524608 [DBID]
ZINC04152199 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 409.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.5±29.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 45.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.36
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.36
    Polar Surface Area: 103 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 65.6±7.0 dyne/cm
    Molar Volume: 129.2±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000948 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.646e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7506e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5214
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3803
   Biowin6 (MITI Non-Linear Model):   0.0987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6708
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.126 Pa (0.000948 mm Hg)
  Log Koa (Koawin est  ): 7.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-005 
       Octanol/air (Koa) model:  6.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000857 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.000515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7351 E-12 cm3/molecule-sec
      Half-Life =     6.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.035E+006  hours   (8.48E+004 days)
    Half-Life from Model Lake :  2.22E+007  hours   (9.251E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00569         148          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


    Advertisement